USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 111 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -0.292 X(o=-0.29,f=-0.78) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 9 HIS : no HE2:sc= 0.175 K(o=0.18,f=-1.2) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.21 K(o=-0.21,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 27 N TYR A 2 4.099 1.615 1.324 1.00 0.00 N ATOM 28 CA TYR A 2 2.915 0.774 1.355 1.00 0.00 C ATOM 29 C TYR A 2 1.870 1.107 2.411 1.00 0.00 C ATOM 30 O TYR A 2 1.994 0.738 3.576 1.00 0.00 O ATOM 31 CB TYR A 2 3.246 -0.713 1.293 1.00 0.00 C ATOM 32 CG TYR A 2 3.626 -1.179 -0.093 1.00 0.00 C ATOM 33 CD1 TYR A 2 4.926 -1.630 -0.358 1.00 0.00 C ATOM 34 CD2 TYR A 2 2.666 -1.151 -1.117 1.00 0.00 C ATOM 35 CE1 TYR A 2 5.274 -2.049 -1.651 1.00 0.00 C ATOM 36 CE2 TYR A 2 3.006 -1.562 -2.413 1.00 0.00 C ATOM 37 CZ TYR A 2 4.314 -2.015 -2.684 1.00 0.00 C ATOM 38 OH TYR A 2 4.649 -2.420 -3.940 1.00 0.00 O ATOM 0 HA TYR A 2 2.407 1.035 0.427 1.00 0.00 H new ATOM 0 HB2 TYR A 2 4.066 -0.925 1.979 1.00 0.00 H new ATOM 0 HB3 TYR A 2 2.385 -1.285 1.639 1.00 0.00 H new ATOM 0 HD1 TYR A 2 5.660 -1.655 0.433 1.00 0.00 H new ATOM 0 HD2 TYR A 2 1.663 -0.812 -0.905 1.00 0.00 H new ATOM 0 HE1 TYR A 2 6.276 -2.397 -1.855 1.00 0.00 H new ATOM 0 HE2 TYR A 2 2.269 -1.532 -3.202 1.00 0.00 H new ATOM 0 HH TYR A 2 3.871 -2.334 -4.530 1.00 0.00 H new ATOM 48 N HIS A 3 0.829 1.813 1.977 1.00 0.00 N ATOM 49 CA HIS A 3 -0.283 2.198 2.832 1.00 0.00 C ATOM 50 C HIS A 3 -1.225 1.022 3.100 1.00 0.00 C ATOM 51 O HIS A 3 -2.010 1.060 4.045 1.00 0.00 O ATOM 52 CB HIS A 3 -1.014 3.340 2.135 1.00 0.00 C ATOM 53 CG HIS A 3 -1.517 2.980 0.763 1.00 0.00 C ATOM 54 ND1 HIS A 3 -2.610 2.157 0.490 1.00 0.00 N ATOM 55 CD2 HIS A 3 -0.991 3.432 -0.413 1.00 0.00 C ATOM 56 CE1 HIS A 3 -2.705 2.121 -0.848 1.00 0.00 C ATOM 57 NE2 HIS A 3 -1.745 2.876 -1.414 1.00 0.00 N ATOM 0 H HIS A 3 0.736 2.135 1.014 1.00 0.00 H new ATOM 0 HA HIS A 3 0.087 2.516 3.807 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -1.856 3.652 2.752 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -0.343 4.195 2.055 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -0.148 4.096 -0.531 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -3.450 1.563 -1.396 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -1.603 3.011 -2.415 1.00 0.00 H new ATOM 65 N ARG A 4 -1.147 -0.022 2.270 1.00 0.00 N ATOM 66 CA ARG A 4 -1.957 -1.224 2.423 1.00 0.00 C ATOM 67 C ARG A 4 -1.393 -2.178 3.475 1.00 0.00 C ATOM 68 O ARG A 4 -1.840 -3.319 3.573 1.00 0.00 O ATOM 69 CB ARG A 4 -2.177 -1.902 1.067 1.00 0.00 C ATOM 70 CG ARG A 4 -0.893 -2.283 0.328 1.00 0.00 C ATOM 71 CD ARG A 4 -0.158 -3.461 0.973 1.00 0.00 C ATOM 72 NE ARG A 4 0.983 -3.891 0.154 1.00 0.00 N ATOM 73 CZ ARG A 4 0.907 -4.761 -0.860 1.00 0.00 C ATOM 74 NH1 ARG A 4 -0.254 -5.310 -1.213 1.00 0.00 N ATOM 75 NH2 ARG A 4 2.007 -5.092 -1.531 1.00 0.00 N ATOM 0 H ARG A 4 -0.515 -0.053 1.470 1.00 0.00 H new ATOM 0 HA ARG A 4 -2.934 -0.921 2.800 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -2.774 -2.802 1.218 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -2.761 -1.235 0.433 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -1.136 -2.535 -0.704 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -0.228 -1.420 0.298 1.00 0.00 H new ATOM 0 HD2 ARG A 4 0.191 -3.175 1.965 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -0.848 -4.294 1.105 1.00 0.00 H new ATOM 0 HE ARG A 4 1.898 -3.499 0.374 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -1.107 -5.069 -0.707 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -0.291 -5.971 -1.989 1.00 0.00 H new ATOM 0 HH21 ARG A 4 2.905 -4.683 -1.272 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.953 -5.755 -2.304 1.00 0.00 H new ATOM 89 N LEU A 5 -0.413 -1.726 4.263 1.00 0.00 N ATOM 90 CA LEU A 5 0.218 -2.550 5.281 1.00 0.00 C ATOM 91 C LEU A 5 -0.813 -3.074 6.283 1.00 0.00 C ATOM 92 O LEU A 5 -0.649 -4.169 6.815 1.00 0.00 O ATOM 93 CB LEU A 5 1.292 -1.711 5.985 1.00 0.00 C ATOM 94 CG LEU A 5 1.864 -2.389 7.238 1.00 0.00 C ATOM 95 CD1 LEU A 5 2.590 -3.685 6.884 1.00 0.00 C ATOM 96 CD2 LEU A 5 2.848 -1.450 7.930 1.00 0.00 C ATOM 0 H LEU A 5 -0.040 -0.778 4.208 1.00 0.00 H new ATOM 0 HA LEU A 5 0.678 -3.421 4.814 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.104 -1.511 5.286 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.866 -0.747 6.264 1.00 0.00 H new ATOM 0 HG LEU A 5 1.030 -2.621 7.901 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.984 -4.141 7.792 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.894 -4.373 6.405 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.412 -3.467 6.202 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.251 -1.936 8.819 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.663 -1.209 7.247 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.334 -0.533 8.219 1.00 0.00 H new ATOM 108 N SER A 6 -1.873 -2.299 6.540 1.00 0.00 N ATOM 109 CA SER A 6 -2.909 -2.677 7.494 1.00 0.00 C ATOM 110 C SER A 6 -3.652 -3.939 7.062 1.00 0.00 C ATOM 111 O SER A 6 -4.397 -4.510 7.858 1.00 0.00 O ATOM 112 CB SER A 6 -3.898 -1.519 7.649 1.00 0.00 C ATOM 113 OG SER A 6 -3.225 -0.389 8.158 1.00 0.00 O ATOM 0 H SER A 6 -2.032 -1.397 6.092 1.00 0.00 H new ATOM 0 HA SER A 6 -2.427 -2.893 8.448 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.351 -1.282 6.686 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.708 -1.806 8.320 1.00 0.00 H new ATOM 0 HG SER A 6 -3.858 0.353 8.255 1.00 0.00 H new ATOM 119 N HIS A 7 -3.464 -4.381 5.813 1.00 0.00 N ATOM 120 CA HIS A 7 -4.091 -5.595 5.315 1.00 0.00 C ATOM 121 C HIS A 7 -3.399 -6.828 5.893 1.00 0.00 C ATOM 122 O HIS A 7 -4.044 -7.845 6.139 1.00 0.00 O ATOM 123 CB HIS A 7 -4.003 -5.606 3.788 1.00 0.00 C ATOM 124 CG HIS A 7 -4.656 -6.811 3.162 1.00 0.00 C ATOM 125 ND1 HIS A 7 -6.017 -7.124 3.233 1.00 0.00 N ATOM 126 CD2 HIS A 7 -4.017 -7.748 2.399 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.157 -8.249 2.517 1.00 0.00 C ATOM 128 NE2 HIS A 7 -4.981 -8.644 2.003 1.00 0.00 N ATOM 0 H HIS A 7 -2.876 -3.906 5.129 1.00 0.00 H new ATOM 0 HA HIS A 7 -5.136 -5.618 5.623 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -4.472 -4.703 3.397 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.955 -5.574 3.491 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -2.965 -7.778 2.156 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -7.092 -8.769 2.373 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -4.829 -9.467 1.420 1.00 0.00 H new ATOM 136 N ILE A 8 -2.086 -6.746 6.114 1.00 0.00 N ATOM 137 CA ILE A 8 -1.314 -7.884 6.594 1.00 0.00 C ATOM 138 C ILE A 8 -1.647 -8.177 8.057 1.00 0.00 C ATOM 139 O ILE A 8 -1.594 -9.328 8.494 1.00 0.00 O ATOM 140 CB ILE A 8 0.185 -7.605 6.392 1.00 0.00 C ATOM 141 CG1 ILE A 8 0.461 -7.352 4.900 1.00 0.00 C ATOM 142 CG2 ILE A 8 1.013 -8.788 6.906 1.00 0.00 C ATOM 143 CD1 ILE A 8 1.945 -7.114 4.603 1.00 0.00 C ATOM 0 H ILE A 8 -1.537 -5.899 5.966 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.576 -8.774 6.021 1.00 0.00 H new ATOM 0 HB ILE A 8 0.472 -6.718 6.958 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.112 -8.207 4.321 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.114 -6.487 4.570 1.00 0.00 H new ATOM 0 HG21 ILE A 8 2.073 -8.581 6.759 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.816 -8.936 7.968 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.739 -9.689 6.357 1.00 0.00 H new ATOM 0 HD11 ILE A 8 2.079 -6.941 3.535 1.00 0.00 H new ATOM 0 HD12 ILE A 8 2.292 -6.242 5.158 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.521 -7.989 4.904 1.00 0.00 H new ATOM 155 N HIS A 9 -1.994 -7.133 8.817 1.00 0.00 N ATOM 156 CA HIS A 9 -2.347 -7.247 10.226 1.00 0.00 C ATOM 157 C HIS A 9 -3.681 -7.967 10.435 1.00 0.00 C ATOM 158 O HIS A 9 -4.102 -8.149 11.577 1.00 0.00 O ATOM 159 CB HIS A 9 -2.370 -5.854 10.857 1.00 0.00 C ATOM 160 CG HIS A 9 -1.003 -5.209 10.908 1.00 0.00 C ATOM 161 ND1 HIS A 9 -0.237 -4.833 9.804 1.00 0.00 N ATOM 162 CD2 HIS A 9 -0.334 -4.866 12.050 1.00 0.00 C ATOM 163 CE1 HIS A 9 0.882 -4.291 10.310 1.00 0.00 C ATOM 164 NE2 HIS A 9 0.852 -4.295 11.651 1.00 0.00 N ATOM 0 H HIS A 9 -2.036 -6.178 8.462 1.00 0.00 H new ATOM 0 HA HIS A 9 -1.589 -7.857 10.717 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -3.047 -5.215 10.290 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -2.771 -5.925 11.868 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -0.477 -4.946 8.819 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -0.671 -5.014 13.065 1.00 0.00 H new ATOM 0 HE1 HIS A 9 1.697 -3.904 9.717 1.00 0.00 H new ATOM 172 N SER A 10 -4.351 -8.378 9.350 1.00 0.00 N ATOM 173 CA SER A 10 -5.616 -9.096 9.431 1.00 0.00 C ATOM 174 C SER A 10 -5.697 -10.256 8.434 1.00 0.00 C ATOM 175 O SER A 10 -6.645 -11.039 8.485 1.00 0.00 O ATOM 176 CB SER A 10 -6.772 -8.122 9.198 1.00 0.00 C ATOM 177 OG SER A 10 -6.831 -7.173 10.241 1.00 0.00 O ATOM 0 H SER A 10 -4.026 -8.219 8.396 1.00 0.00 H new ATOM 0 HA SER A 10 -5.685 -9.529 10.429 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.642 -7.614 8.242 1.00 0.00 H new ATOM 0 HB3 SER A 10 -7.713 -8.670 9.142 1.00 0.00 H new ATOM 0 HG SER A 10 -7.574 -6.555 10.079 1.00 0.00 H new ATOM 183 N ARG A 11 -4.717 -10.377 7.531 1.00 0.00 N ATOM 184 CA ARG A 11 -4.704 -11.446 6.537 1.00 0.00 C ATOM 185 C ARG A 11 -4.259 -12.774 7.150 1.00 0.00 C ATOM 186 O ARG A 11 -4.670 -13.836 6.681 1.00 0.00 O ATOM 187 CB ARG A 11 -3.779 -11.042 5.390 1.00 0.00 C ATOM 188 CG ARG A 11 -3.726 -12.121 4.307 1.00 0.00 C ATOM 189 CD ARG A 11 -2.890 -11.624 3.131 1.00 0.00 C ATOM 190 NE ARG A 11 -2.830 -12.627 2.061 1.00 0.00 N ATOM 191 CZ ARG A 11 -1.766 -13.395 1.797 1.00 0.00 C ATOM 192 NH1 ARG A 11 -0.653 -13.312 2.523 1.00 0.00 N ATOM 193 NH2 ARG A 11 -1.817 -14.265 0.791 1.00 0.00 N ATOM 0 H ARG A 11 -3.921 -9.742 7.472 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.716 -11.592 6.159 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.125 -10.105 4.955 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.776 -10.863 5.776 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.295 -13.036 4.712 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.734 -12.365 3.972 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.317 -10.699 2.743 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.881 -11.391 3.471 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.658 -12.747 1.477 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.599 -12.653 3.299 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.145 -13.908 2.303 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.663 -14.343 0.227 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.010 -14.853 0.584 1.00 0.00 H new ATOM 207 N LEU A 12 -3.425 -12.712 8.192 1.00 0.00 N ATOM 208 CA LEU A 12 -2.917 -13.898 8.864 1.00 0.00 C ATOM 209 C LEU A 12 -2.562 -13.613 10.327 1.00 0.00 C ATOM 210 O LEU A 12 -2.584 -14.524 11.155 1.00 0.00 O ATOM 211 CB LEU A 12 -1.712 -14.403 8.064 1.00 0.00 C ATOM 212 CG LEU A 12 -1.036 -15.630 8.688 1.00 0.00 C ATOM 213 CD1 LEU A 12 -0.481 -16.513 7.571 1.00 0.00 C ATOM 214 CD2 LEU A 12 0.137 -15.222 9.585 1.00 0.00 C ATOM 0 H LEU A 12 -3.087 -11.835 8.589 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.686 -14.670 8.898 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.035 -14.651 7.053 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.981 -13.600 7.977 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.780 -16.158 9.285 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.002 -17.388 8.005 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.296 -16.833 6.921 1.00 0.00 H new ATOM 0 HD13 LEU A 12 0.247 -15.948 6.989 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.595 -16.114 10.013 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.876 -14.682 8.994 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.225 -14.580 10.388 1.00 0.00 H new ATOM 226 N GLN A 13 -2.233 -12.356 10.655 1.00 0.00 N ATOM 227 CA GLN A 13 -1.881 -11.970 12.015 1.00 0.00 C ATOM 228 C GLN A 13 -3.085 -12.026 12.954 1.00 0.00 C ATOM 229 O GLN A 13 -2.917 -12.032 14.172 1.00 0.00 O ATOM 230 CB GLN A 13 -1.260 -10.567 11.961 1.00 0.00 C ATOM 231 CG GLN A 13 -0.874 -10.001 13.330 1.00 0.00 C ATOM 232 CD GLN A 13 0.188 -10.833 14.046 1.00 0.00 C ATOM 233 OE1 GLN A 13 0.814 -11.713 13.459 1.00 0.00 O ATOM 234 NE2 GLN A 13 0.399 -10.562 15.331 1.00 0.00 N ATOM 0 H GLN A 13 -2.205 -11.588 9.985 1.00 0.00 H new ATOM 0 HA GLN A 13 -1.159 -12.677 12.424 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -0.372 -10.598 11.329 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -1.966 -9.887 11.485 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -0.505 -8.983 13.204 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -1.764 -9.943 13.956 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -0.136 -9.826 15.791 1.00 0.00 H new ATOM 0 HE22 GLN A 13 1.096 -11.090 15.856 1.00 0.00 H new ATOM 243 N ASP A 14 -4.303 -12.075 12.401 1.00 0.00 N ATOM 244 CA ASP A 14 -5.518 -12.152 13.198 1.00 0.00 C ATOM 245 C ASP A 14 -5.663 -13.473 13.956 1.00 0.00 C ATOM 246 O ASP A 14 -5.780 -14.537 13.349 1.00 0.00 O ATOM 247 CB ASP A 14 -6.739 -11.802 12.343 1.00 0.00 C ATOM 248 CG ASP A 14 -8.080 -12.161 12.980 1.00 0.00 C ATOM 249 OD1 ASP A 14 -9.054 -12.294 12.208 1.00 0.00 O ATOM 250 OD2 ASP A 14 -8.132 -12.299 14.222 1.00 0.00 O ATOM 0 H ASP A 14 -4.466 -12.062 11.394 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.444 -11.402 13.985 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.725 -10.733 12.133 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -6.656 -12.316 11.386 1.00 0.00 H new